CID 9996712

64603-72-1

Structural Information

Molecular Formula
C16H14N2O6
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H14N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7H,1-3H3,(H,19,20)
InChIKey
BXLPPWLKFWCWOY-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

330.08517 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09245 171.2
[M+Na]+ 353.07439 178.7
[M-H]- 329.07789 176.4
[M+NH4]+ 348.11899 182.3
[M+K]+ 369.04833 172.2
[M+H-H2O]+ 313.08243 167.5
[M+HCOO]- 375.08337 192.2
[M+CH3COO]- 389.09902 202.9
[M+Na-2H]- 351.05984 174.0
[M]+ 330.08462 173.1
[M]- 330.08572 173.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe